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	hartrees
Energy at 0K	-187.874513
Energy at 298.15K	-187.879273
HF Energy	-187.874513
Nuclear repulsion energy	102.416245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3358	0.29
2	A'	2982	2965	11.58
3	A'	2257	2244	3.68
4	A'	1607	1598	16.07
5	A'	1384	1376	7.52
6	A'	1297	1289	9.01
7	A'	1100	1093	12.69
8	A'	919	914	99.53
9	A'	843	838	59.05
10	A'	554	551	9.72
11	A'	205	203	7.89
12	A"	3455	3435	1.85
13	A"	3026	3008	3.38
14	A"	1339	1331	0.28
15	A"	1148	1141	0.07
16	A"	862	857	0.02
17	A"	398	395	17.48
18	A"	267	265	38.40

Atom	x (Å)	y (Å)	z (Å)
N1	-1.461	0.722	0.000
C2	0.000	0.837	0.000
C3	0.732	-0.448	0.000
N4	1.240	-1.508	0.000
H5	-1.748	0.161	0.816
H6	-1.748	0.161	-0.816
H7	0.322	1.422	0.887
H8	0.322	1.422	-0.887

	N1	C2	C3	N4	H5	H6	H7	H8
N1		1.4652	2.4858	3.5029	1.0310	1.0310	2.1109	2.1109
C2	1.4652		1.4792	2.6529	2.0438	2.0438	1.1105	1.1105
C3	2.4858	1.4792		1.1754	2.6809	2.6809	2.1100	2.1100
N4	3.5029	2.6529	1.1754		3.5185	3.5185	3.1960	3.1960
H5	1.0310	2.0438	2.6809	3.5185		1.6315	2.4249	2.9623
H6	1.0310	2.0438	2.6809	3.5185	1.6315		2.9623	2.4249
H7	2.1109	1.1105	2.1100	3.1960	2.4249	2.9623		1.7745
H8	2.1109	1.1105	2.1100	3.1960	2.9623	2.4249	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	115.179	N1	C2	H7	109.309
N1	C2	H8	109.309	C2	N1	H5	108.676
C2	N1	H6	108.676	C2	C3	N4	175.936
C3	C2	H7	108.293	C3	C2	H8	108.293
H5	N1	H6	104.608	H7	C2	H8	106.066

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.161
2	C	0.038
3	C	-0.114
4	N	-0.119
5	H	0.095
6	H	0.095
7	H	0.083
8	H	0.083

	x	y	z	Total
	-1.593	1.911	0.000	2.488
CHELPG
AIM
ESP

	x	y	z
x	5.124	-1.017	0.000
y	-1.017	5.515	0.000
z	0.000	0.000	3.782

<r²>	83.085
(<r²>)^1/2	9.115

All results from a given calculation for NH2CH2CN (Aminoacetonitrile)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for NH₂CH₂CN (Aminoacetonitrile)